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Journal of Physical Chemistry A, Vol.112, No.50, 13256-13262, 2008
Huckel-Lewis Projection Method: A "Weights Watcher" for Mesomeric Structures
A new approach to extract the coefficients and weights of Lewis structures from the Huckel wave function is designed: Huckel-Lewis projection (HL-P). The weights are obtained by projection on overlapping Lewis structures. This straightforward alternative to ab initio approaches is detailed and used on typical cases, including acrolein, allyl radical, pyrrole-like systems, and imidazolylidene. A trust parameter is defined and shown as a guide to retrieve the most important Lewis structures. The emblematic examples of butadiene and benzene are chosen to illustrate the use of this parameter.